Vibrational Frequencies calculated at B2PLYP=FULL/6-31G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1929 |
1929 |
356.01 |
|
|
|
| 2 |
A1 |
1123 |
1123 |
120.60 |
|
|
|
| 3 |
A1 |
861 |
861 |
141.00 |
|
|
|
| 4 |
A1 |
739 |
739 |
79.60 |
|
|
|
| 5 |
B1 |
779 |
779 |
36.58 |
|
|
|
| 6 |
B1 |
298 |
298 |
71.42 |
|
|
|
| 7 |
B2 |
1233 |
1233 |
383.86 |
|
|
|
| 8 |
B2 |
729 |
729 |
75.53 |
|
|
|
| 9 |
B2 |
568 |
568 |
1.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4128.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4128.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.